X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=45e671fe9439796e9554c542137ffe4f8ce775b4;hb=60f40345bc4fcd8448d724dc67bbb512ec081bd4;hp=26bb8c8a87898390a10da1b974b7be7facd238fc;hpb=746278fb5c566b621b70c78b38d8b6c0b4e2677f;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 26bb8c8..45e671f 100644
--- a/sic.c
+++ b/sic.c
@@ -8,9 +8,6 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "math/math.h"
-#include "init/init.h"
-#include "visual/visual.h"
 
 #include "posic.h"
 
@@ -26,6 +23,9 @@ int main(int argc,char **argv) {
 	/* misc parameters */
 	double tau;
 
+	/* testing location & velocity vector */
+	t_3dvec r,v;
+
 	/* values */
 	tau=1.0e-15;	/* delta t = 1 fs */
 
@@ -93,6 +93,7 @@ int main(int argc,char **argv) {
 	/* cutoff radius */
 	printf("[sic] setting cutoff radius\n");
 	set_cutoff(&md,TM_S_SI);
+	//set_cutoff(&md,2*LC_SI);
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
@@ -106,21 +107,42 @@ int main(int argc,char **argv) {
 	printf("[sic] creating atoms\n");
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               //ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,
-	               //ATOM_ATTR_2BP|ATOM_ATTR_HB,
 	               0,5,5,5);
+	moldyn_bc_check(&md);
+
+	/* testing configuration */
+	//r.x=2.45/2;	v.x=0;
+	//r.y=0;		v.y=0;
+	//r.z=0;		v.z=0;
+	//add_atom(&md,SI,M_SI,0,
+	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	//           &r,&v);
+	//r.x=-2.45/2;	v.x=0;
+	//r.y=0;		v.y=0;
+	//r.z=0;		v.z=0;
+	//add_atom(&md,SI,M_SI,0,
+	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	//           &r,&v);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
-	set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
-	set_temperature(&md,273.0+450.0);
+	set_temperature(&md,273.0+1410.0);
+	//set_temperature(&md,273.0+450.0);
+	//set_temperature(&md,273.0);
+	//set_temperature(&md,1.0);
 	//set_temperature(&md,0.0);
 
+	/* set pressure */
+	printf("[sic] setting pressure\n");
+	set_pressure(&md,ATM);
+
 	/* set p/t scaling */
 	printf("[sic] set p/t scaling\n");
-	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
+	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+	//                 T_SCALE_BERENDSEN,100.0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
@@ -128,12 +150,13 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,10000,1.0e-15);
+	moldyn_add_schedule(&md,100001,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+	moldyn_set_log_dir(&md,"saves/si_melting_point");
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
+	moldyn_set_log(&md,VISUAL_STEP,200);
 
 	/*
 	 * let's do the actual md algorithm now